3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium

C10H18N2O2 — CID 4135411

IUPAC3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCC(C)Cc1no[n+]([O-])c1CC(C)C
InChIInChI=1S/C10H18N2O2/c1-7(2)5-9-10(6-8(3)4)12(13)14-11-9/h7-8H,5-6H2,1-4H3
InChIKeyXEQXTIYORFARET-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.71
Rot. Bonds4

About 3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium

3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 4135411) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID4135411
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCC(C)Cc1no[n+]([O-])c1CC(C)C
InChIInChI=1S/C10H18N2O2/c1-7(2)5-9-10(6-8(3)4)12(13)14-11-9/h7-8H,5-6H2,1-4H3
InChIKeyXEQXTIYORFARET-UHFFFAOYSA-N
XLogP1.71
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium (CID 4135411) is 3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium is CC(C)Cc1no[n+]([O-])c1CC(C)C.
What is the InChIKey of 3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is XEQXTIYORFARET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-7(2)5-9-10(6-8(3)4)12(13)14-11-9/h7-8H,5-6H2,1-4H3.
What are the key properties of 3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium?
3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 198.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-methylpropyl)-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 4135411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).